1,1,1,2,2,3,3,4,4-Nonafluoro-6-iodohexane

Introduction

CAS No. :	2043-55-2	MDL No. :	MFCD00039409
Formula :	C6H4F9I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CXHFIVFPHDGZIS-UHFFFAOYSA-N
M.W :	373.99	Pubchem ID :	74887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.53
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	8.06
Log Po/w (MLOGP) :	4.62
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	5.01

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00517 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.0107 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0191 mg/ml ; 0.0000512 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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